-->
Receptor
PDB id Resolution Class Description Source Keywords
3SHR 2.5 Å EC: 2.7.11.12 CRYSTAL STRUCTURE OF CGMP-DEPENDENT PROTEIN KINASE REVEALS N OF INTERCHAIN COMMUNICATION BOS TAURUS CYCLIC NUCLEOTIDE BINDING DOMAINS CYCLIC NUCLEOTIDE PROTEINTRANSFERASE PKG CGMP-DEPENDENT PROTEIN KINASE
Ref.: CRYSTAL STRUCTURE OF CGMP-DEPENDENT PROTEIN KINASE NOVEL SITE OF INTERCHAIN COMMUNICATION. STRUCTURE V. 19 1317 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CMP A:401;
B:401;
Valid;
Valid;
none;
none;
submit data
329.206 C10 H12 N5 O6 P c1nc(...
SO4 A:402;
A:403;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3SHR 2.5 Å EC: 2.7.11.12 CRYSTAL STRUCTURE OF CGMP-DEPENDENT PROTEIN KINASE REVEALS N OF INTERCHAIN COMMUNICATION BOS TAURUS CYCLIC NUCLEOTIDE BINDING DOMAINS CYCLIC NUCLEOTIDE PROTEINTRANSFERASE PKG CGMP-DEPENDENT PROTEIN KINASE
Ref.: CRYSTAL STRUCTURE OF CGMP-DEPENDENT PROTEIN KINASE NOVEL SITE OF INTERCHAIN COMMUNICATION. STRUCTURE V. 19 1317 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3SHR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3SHR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3SHR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 5JD7 - 6JR C18 H16 N5 O7 P c1ccc(cc1)....
3 4QX5 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
4 4KU7 Kd = 12 nM PCG C10 H12 N5 O7 P c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CMP; Similar ligands found: 93
No: Ligand ECFP6 Tc MDL keys Tc
1 2BA 1 0.984848
2 CMP 1 1
3 RP1 0.757143 0.928571
4 SP1 0.757143 0.928571
5 1YD 0.727273 0.902778
6 4BW 0.727273 0.902778
7 1SY 0.653061 0.902778
8 1OR 0.635294 0.807692
9 4UR 0.626263 0.902778
10 7CH 0.580247 0.984615
11 6SX 0.573171 0.953846
12 6SZ 0.559524 0.984848
13 N6R 0.535354 0.914286
14 N6S 0.535354 0.914286
15 PCG 0.534091 0.888889
16 35G 0.534091 0.888889
17 C2E 0.534091 0.902778
18 1YC 0.53 0.875
19 Y3J 0.506667 0.753623
20 XYA 0.5 0.826087
21 5CD 0.5 0.811594
22 ACK 0.5 0.897059
23 RAB 0.5 0.826087
24 ADN 0.5 0.826087
25 6SW 0.494382 0.9
26 5AD 0.493151 0.776119
27 5N5 0.486842 0.8
28 75G 0.483146 0.890411
29 A4D 0.480519 0.8
30 M2T 0.475 0.736842
31 MTA 0.469136 0.777778
32 CC5 0.466667 0.850746
33 EP4 0.4625 0.756757
34 DTA 0.45679 0.816901
35 QQX 0.452381 0.835616
36 LMS 0.447059 0.7875
37 AMP 0.447059 0.927536
38 QQY 0.447059 0.847222
39 A 0.447059 0.927536
40 3DH 0.440476 0.777778
41 3AM 0.435294 0.913043
42 A2D 0.431818 0.928571
43 J7C 0.431818 0.75
44 ABM 0.431818 0.901408
45 ZAS 0.430233 0.77027
46 7D7 0.428571 0.771429
47 S4M 0.426966 0.666667
48 SRA 0.425287 0.876712
49 6RE 0.425287 0.74026
50 3AD 0.425 0.838235
51 2AM 0.423529 0.9
52 BA3 0.422222 0.928571
53 A12 0.422222 0.864865
54 AP2 0.422222 0.864865
55 MAO 0.422222 0.740741
56 DSH 0.420455 0.727273
57 NEC 0.420455 0.726027
58 AOC 0.420455 0.802817
59 A3G 0.420455 0.780822
60 SFG 0.419355 0.753425
61 6JR 0.419048 0.927536
62 ADP 0.417582 0.901408
63 AP5 0.417582 0.928571
64 5AS 0.417582 0.741176
65 B4P 0.417582 0.928571
66 A3N 0.41573 0.767123
67 APC 0.414894 0.864865
68 AN2 0.413043 0.888889
69 SON 0.413043 0.864865
70 AT4 0.413043 0.864865
71 EEM 0.412371 0.691358
72 GJV 0.411111 0.730769
73 GGZ 0.41 0.78481
74 OVE 0.409091 0.863014
75 M33 0.408602 0.888889
76 ADX 0.408602 0.810127
77 AU1 0.408602 0.876712
78 CA0 0.408602 0.876712
79 A3P 0.406593 0.927536
80 5X8 0.404255 0.767123
81 ATP 0.404255 0.901408
82 ACP 0.404255 0.876712
83 HEJ 0.404255 0.901408
84 50T 0.404255 0.888889
85 ADP VO4 0.40404 0.888889
86 VO4 ADP 0.40404 0.888889
87 SAM 0.402062 0.691358
88 0UM 0.401961 0.7
89 AR6 0.4 0.901408
90 AQP 0.4 0.901408
91 5FA 0.4 0.901408
92 APR 0.4 0.901408
93 PRX 0.4 0.876712
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3SHR; Ligand: CMP; Similar sites found with APoc: 250
This union binding pocket(no: 1) in the query (biounit: 3shr.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4ZSI 4R1 None
2 3NOJ PYR 1.2605
3 4LIK CIT 1.33779
4 1ZY5 ANP 1.33779
5 6AMI TRP 1.33779
6 3RG9 NDP 1.66667
7 4ASE AV9 1.67224
8 2CWH NDP 2.00669
9 2CWH PYC 2.00669
10 1HYH NAD 2.00669
11 1D6H COA 2.00669
12 5XFV FMN 2.00669
13 3ZSN MIV 2.00669
14 5OVL NAP 2.00669
15 5NKB 8ZT 2.28758
16 4U0I 0LI 2.34114
17 4R5Z PMP 2.34114
18 5MJA 7O3 2.34114
19 3C3N FMN 2.34114
20 5OVK NDP 2.34375
21 1V0C KNC 2.47525
22 1V0C ACO 2.47525
23 3SRV S19 2.52708
24 4CSV STI 2.54545
25 2YAK OSV 2.67559
26 4X1B MLI 2.67559
27 1RYO OXL 2.67559
28 5W7R 9Z7 2.67559
29 6CMJ F6J 2.67559
30 1Q8Y ADE 2.67559
31 5ML3 DL3 2.68456
32 6CI9 NAP 2.7027
33 4U0W 16G 2.84553
34 1VMK GUN 2.88809
35 6ES0 BW8 3.01003
36 6GQM F8H 3.01003
37 5VCV 1N1 3.01003
38 2QZS GLC 3.01003
39 2QZS ADP 3.01003
40 2QZS 250 3.01003
41 1PN0 IPH 3.01003
42 2PYW ADP 3.01003
43 1UPA TPP 3.01003
44 6ARJ SAH 3.01003
45 1P72 ADP 3.01003
46 5Y77 FAD 3.01003
47 4XDA RIB 3.01003
48 4XDA ADP 3.01003
49 3JU6 ARG 3.01003
50 1OVD ORO 3.01003
51 1OVD FMN 3.01003
52 5Y77 KYN 3.01003
53 4M8X KGQ 3.0303
54 5E2N V14 3.04183
55 3IGO ANP 3.34448
56 5GLN XYP XYP XYP 3.34448
57 1RRC ADP 3.34448
58 5GLN XYS 3.34448
59 2X7J TPP 3.34448
60 1D8C GLV 3.34448
61 4FJU NAI 3.34448
62 4Q5M ROC 3.44828
63 5U61 7WG 3.46021
64 2WEI VGG 3.48432
65 4Z1D PEP 3.62319
66 4NW6 2NS 3.67893
67 5HES 032 3.67893
68 1JGT CMA 3.67893
69 1JGT APC 3.67893
70 4P8K FAD 3.67893
71 4P8K 38C 3.67893
72 4UX9 ANP 3.67893
73 3HZT J60 3.67893
74 3FPF TNA 3.69128
75 3FPF MTA 3.69128
76 2WLG SOP 3.72093
77 5DQ8 FLF 3.75
78 2D6M LBT 3.77358
79 3PP0 03Q 3.84615
80 6FE1 V14 3.89105
81 3A76 SPD 3.97727
82 4BTK DTQ 4.01338
83 4NFN 2KC 4.01338
84 4JD3 COA 4.01338
85 4JD3 PLM 4.01338
86 5FBN 5WF 4.05904
87 3THR C2F 4.09556
88 4NU0 AP5 4.14747
89 2X06 NAD 4.34783
90 2YJ0 420 4.34783
91 5QIN J2V 4.34783
92 1P7T PYR 4.34783
93 1RJD SAM 4.34783
94 5JZJ AN2 4.3771
95 3OZG SSI 4.4
96 6BA2 7KM 4.40678
97 3BF1 ADP 4.41767
98 3BF1 PAU 4.41767
99 4P5Z Q7M 4.43213
100 6GWR FEW 4.44444
101 3FW3 ETS 4.51128
102 4CRL C1I 4.5614
103 4WW8 VD9 4.56274
104 4KBA 1QM 4.68227
105 4N70 2HX 4.68227
106 5F2T PLM 4.68227
107 4O4K 2PK 4.68227
108 3CY2 MB9 4.68227
109 5W4W 9WG 4.68227
110 3NC9 TR3 4.68227
111 4B7X NAP 4.68227
112 5JWC FAD 4.68227
113 5M06 ADP 4.71014
114 3SXS PP2 4.85075
115 4WOP CTP 4.88889
116 4WUP 3UF 5
117 5KBZ 3B2 5.01672
118 3F7Z 34O 5.01672
119 4H3Q ANP 5.01672
120 6GIN IR2 5.01672
121 1GUZ NAD 5.01672
122 5OLK DTP 5.01672
123 3E7J NAG GCU NAG GCD 5.07343
124 6APV 3L4 5.09259
125 5JKG 6LF 5.14469
126 3JRS A8S 5.28846
127 4R1S NAP 5.35117
128 2PUL ACP 5.35117
129 5NUF NAD 5.35117
130 5NUE NAD 5.35117
131 3ZLR X0B 5.35117
132 6BXI ANP 5.40541
133 4EWH T77 5.45455
134 1BZY IMU 5.52995
135 2FXV 5GP 5.6701
136 4FL3 ANP 5.68562
137 5K4W NAI 5.68562
138 5K4W THR 5.68562
139 5ESO ISC 5.68562
140 5ESO TDP 5.68562
141 4OAV ACP 5.68562
142 4Z7X 3CX 5.88235
143 1VPV PLM 6.02007
144 1MGP PLM 6.02007
145 4QED NAP 6.04839
146 5DEY 59T 6.06061
147 1H74 ADP 6.08108
148 4B7P 9UN 6.08696
149 5TBM 79A 6.08696
150 2YI0 YI0 6.11354
151 2YC5 6BC 6.14035
152 3DAK ANP 6.2069
153 1OPK P16 6.35452
154 5NLD LBT 6.47482
155 1HGX 5GP 6.55738
156 1Q19 SSC 6.68896
157 4PNI KQQ 6.68896
158 4PLT NAI 6.68896
159 4PLT OXM 6.68896
160 3KA2 2NC 6.89655
161 3FSM 2NC 6.89655
162 1DQN IMU 6.95652
163 3FGC FMN 7.02341
164 4YHQ G10 7.07071
165 2P3B 3TL 7.07071
166 2P3C 3TL 7.07071
167 3NWQ 2NC 7.07071
168 5T2Z 017 7.07071
169 5FEU NAP 7.2165
170 3MTX PGT 7.28477
171 3QFA FAD 7.35786
172 1IG3 VIB 7.60456
173 4XV1 904 7.69231
174 5UR1 YY9 7.69231
175 4CQE CQE 7.69231
176 4JGT PYR 7.69231
177 1J3I NDP 7.92683
178 3FC4 EDO 8.02676
179 3LAD FAD 8.02676
180 5K04 COA 8.02676
181 3UWV 2PG 8.04598
182 5FFF NAP 8.17121
183 6D61 4AA 8.20513
184 5BSH PRO 8.30325
185 3VRY B43 8.3612
186 2HK5 1BM 8.3612
187 5ODQ 9SB 8.3612
188 4USF 6UI 8.3612
189 1MV8 NAD 8.3612
190 2OFV 242 8.69565
191 4DP3 MMV 8.69565
192 4DP3 NDP 8.69565
193 4XT8 TMQ 8.69565
194 4XT8 NAP 8.69565
195 4OTH DRN 8.69565
196 4YMJ 4EJ 8.69565
197 4MKG AP5 8.75576
198 5H2U 1N1 8.98876
199 1EYQ NAR 9.00901
200 1N62 FAD 9.02778
201 3G5D 1N1 9.0301
202 1E2K TMC 9.0301
203 2H8H H8H 9.0301
204 3L9R L9Q 9.18367
205 1WD4 AHR 9.36455
206 3QKT ANP 9.36455
207 2XZ9 PYR 9.699
208 4WZH FMN 9.699
209 4WO4 JLS 10.5839
210 4DEC UDP 10.7023
211 4DEC 3PG 10.7023
212 4X7Q 3YR 11.0368
213 5FLJ QUE 11.2903
214 4Z87 GDP 11.3712
215 5LI9 ACP 11.3712
216 1WUB OTP 11.7978
217 2Y6O 1N1 12.0401
218 1LCF OXL 12.0401
219 1IDA 0PO 12.1212
220 2XHK AKG 12.1622
221 2XKO AKG 12.1622
222 1TT8 PHB 12.1951
223 4YGF AZM 14.1026
224 4Y8D 49J 14.3813
225 2VHW NAI 14.7157
226 2A8X FAD 15.3017
227 4C2V YJA 15.9091
228 2V92 ATP 16.0535
229 2V92 AMP 16.0535
230 4AVB CMP 16.7224
231 3KCC CMP 16.9231
232 3CF6 SP1 18.3946
233 4NVP 7CH 18.6603
234 3LA3 2FT 20.1646
235 3I54 CMP 20.8835
236 3I59 N6S 20.8835
237 3I59 N6R 20.8835
238 4N9I PCG 20.9524
239 5XVG 8FX 21.5017
240 4CYD CMP 22.2222
241 4M52 M52 24.0803
242 4M52 FAD 24.0803
243 2PTM CMP 25.7576
244 5H5O PCG 32.5581
245 4MUV PCG 38.7324
246 1CX4 CMP 42.1405
247 3PNA CMP 44.1558
248 5KBF CMP 45.485
249 5K8S CMP 46.6216
250 1NE6 SP1 46.9965
251 5KJZ PCG 50
Pocket No.: 2; Query (leader) PDB : 3SHR; Ligand: CMP; Similar sites found with APoc: 123
This union binding pocket(no: 2) in the query (biounit: 3shr.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2CHT TSA None
2 4AG8 AXI 1.67224
3 5IFK HPA 1.67224
4 1VA6 ADP 1.67224
5 1VA6 P2S 1.67224
6 1Z2P I3S 1.67224
7 1Z2P ACP 1.67224
8 1KGQ NPI 1.82482
9 1KGQ SCO 1.82482
10 5JSP DQY 1.99005
11 1RE8 BD2 2.00669
12 2GU8 796 2.00669
13 3BJE URA 2.00669
14 5ZTN CUR 2.00669
15 5VC5 96M 2.07612
16 4RR7 A3S 2.20588
17 3KJS DQ1 2.34114
18 3VPD ANP 2.4911
19 4F4P 0SB 2.5641
20 4MZU COA 2.5641
21 3B6C SDN 2.5641
22 2IO8 ADP 2.67559
23 1Z03 OCH 2.67559
24 5THQ NDP 2.94118
25 1Q9I TEO 3.01003
26 1Q9I FAD 3.01003
27 1RYD NDP 3.01003
28 4ZAH T5K 3.01003
29 5A04 NDP 3.01003
30 5A04 BGC 3.01003
31 5FXD H7Y 3.01003
32 5WO4 B7V 3.01003
33 3WV6 GAL GLC 3.04054
34 3WV6 GAL BGC 3.04054
35 5DRB 5FJ 3.09278
36 3MQG ACO 3.125
37 5YSQ INS 3.14685
38 3LXK MI1 3.34448
39 1VBH PEP 3.34448
40 4GBM A3P 3.34448
41 2AWN ADP 3.34448
42 2W3L DRO 3.47222
43 5U75 SIA GAL NDG FUC 3.57143
44 5HCY 60D 3.67893
45 4UTG ANP 3.67893
46 3VRV YSD 3.69004
47 3P0F BAU 3.7037
48 5F6U 5VK 3.82166
49 3BJK CIT 3.92157
50 5N87 N66 4.01338
51 3TTC ADP 4.01338
52 6A1G 9OL 4.01338
53 5X8I SQZ 4.01338
54 3FB4 AP5 4.16667
55 2B6N ALA PRO THR 4.31655
56 2C3W GLC GLC GLC GLC 4.34783
57 4GAH 0ET 4.34783
58 1T9D P22 4.34783
59 3EUF BAU 4.34783
60 1NXJ TLA 4.37158
61 1WW5 SGA BGC 4.375
62 4YEE 4CQ 4.44444
63 5JFS 6K0 4.68227
64 2EQA AMP 4.68227
65 4G7A AZM 4.83871
66 2V58 LZJ 5.01672
67 2VHJ ADP 5.13595
68 1ADO 13P 5.23416
69 2ART LPA AMP 5.34351
70 4LOO SB4 5.35117
71 3C0G 3AM 5.35117
72 4Y0X ADP 5.35117
73 5IH9 6BF 5.35117
74 4O1P ANP 5.35117
75 5UR0 NAD 5.35117
76 3GGO NAI 5.35117
77 2YMZ LAT 5.38462
78 2FB3 GTP 5.68562
79 4X6F 3XU 5.71429
80 2V1O COA 5.96026
81 5KOX RFP 6.02007
82 3WXL ADP 6.02007
83 2QE0 NAP 6.35452
84 3GC8 B45 6.35452
85 2QF7 AGS 6.35452
86 3NV3 GAL NAG MAN 6.52174
87 3EEL 53T 6.60793
88 4JWK CTN 6.73575
89 5Y6Q MCN 7.02341
90 5LVP ATP 7.02341
91 3QV1 NAD 7.31707
92 4XJ6 GH3 7.35786
93 2VN9 GVD 7.35786
94 2XQQ SAC ARG GLY THR GLN THR GLU 7.86517
95 5VM6 9EG 8.0292
96 3M3E GAL A2G NPO 8.07453
97 5Y4R C2E 8.27586
98 3VHE 42Q 8.3612
99 2BPM 529 8.3612
100 3X0V FAD 8.3612
101 5KEW 6SB 8.51064
102 1QY1 PRZ 8.62069
103 5B4B LP5 8.87097
104 6CZ3 FLJ 9.09091
105 3L9R L9R 9.18367
106 1XK5 TPG 9.31373
107 3KVY URA 9.36455
108 4ZCW 4NG 9.36455
109 3WUD GLC GAL 10.2941
110 2O07 SPD 10.3679
111 2O07 MTA 10.3679
112 5UC4 83S 10.4545
113 5LXT ACP 10.4895
114 5EYK 5U5 11.8644
115 3CKJ CIT 12.0401
116 2GJ5 VD3 12.963
117 5IM3 DTP 13.3779
118 3G08 FEE 14.0351
119 1W6P NDG GAL 14.1791
120 5DG2 GAL GLC 15.5556
121 1XVB BBX 16.4706
122 4G31 0WH 17.3913
123 2X2M X2M 24.5223
Pocket No.: 3; Query (leader) PDB : 3SHR; Ligand: CMP; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 3shr.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2Y88 2ER 5.01672
2 4IPH 1FJ 11.3821
Pocket No.: 4; Query (leader) PDB : 3SHR; Ligand: CMP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3shr.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3SHR; Ligand: CMP; Similar sites found with APoc: 9
This union binding pocket(no: 5) in the query (biounit: 3shr.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2BD0 NAP 2.86885
2 5CKS GAL 4.01338
3 3IU9 T07 4.86111
4 2XDQ MGX 5.35117
5 5U98 1KX 6.06061
6 1RM0 NAI 7.69231
7 1EBG PAH 8.3612
8 1SLT NDG GAL 14.1791
9 5FPX GLY SER SER HIS HIS HIS HIS HIS 17.6991
Pocket No.: 6; Query (leader) PDB : 3SHR; Ligand: CMP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3shr.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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